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PUBCHEM-ZINC03723979

 MMsINC code: MMs03057334
Type: Neutral
Formula: C19H22BrClN2O
SMILES:   Brc1cc(C(N2CCNCC2)c2cc(Cl)ccc2)c(OCC)cc1
InChI:   InChI=1/C19H22BrClN2O/c1-2-24-18-7-6-15(20)13-17(18)19(23-10-8-22-9-11-23)14-4-3-5-16(21)12-14/h3-7,12-13,19,22H,2,8-11H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.755 g/mol  logS: -5.14228  SlogP: 4.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331594  Sterimol/B1: 2.39215  Sterimol/B2: 5.75035  Sterimol/B3: 6.30673
  Sterimol/B4: 7.9682  Sterimol/L: 13.3508 
 
 Surface and Volume Properties
  Accessible surface: 613.391  Positive charged surface: 349.809  Negative charged surface: 263.582  Volume: 355
  Hydrophobic surface: 559.292  Hydrophilic surface: 54.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057335
PUBCHEM-ZINC03723979